N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide

C17H19N3O2S — CID 29412251

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nnc(C3CC3)s2)cc1C
InChIInChI=1S/C17H19N3O2S/c1-10-3-4-13(9-11(10)2)14(21)7-8-15(22)18-17-20-19-16(23-17)12-5-6-12/h3-4,9,12H,5-8H2,1-2H3,(H,18,20,22)
InChIKeyABSPTIIZFAZKSS-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.63
Rot. Bonds6

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 29412251) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID29412251
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nnc(C3CC3)s2)cc1C
InChIInChI=1S/C17H19N3O2S/c1-10-3-4-13(9-11(10)2)14(21)7-8-15(22)18-17-20-19-16(23-17)12-5-6-12/h3-4,9,12H,5-8H2,1-2H3,(H,18,20,22)
InChIKeyABSPTIIZFAZKSS-UHFFFAOYSA-N
XLogP3.63
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229276
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108808019
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807587
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39090374
N-[5-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 139461012
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-methylphenyl)methyl]butanediamide
CID 1400151
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684814
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 23609443
benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 146022284
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]propanamide
CID 91836644
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 126213805

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide (CID 29412251) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2nnc(C3CC3)s2)cc1C.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is ABSPTIIZFAZKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-3-4-13(9-11(10)2)14(21)7-8-15(22)18-17-20-19-16(23-17)12-5-6-12/h3-4,9,12H,5-8H2,1-2H3,(H,18,20,22).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 329.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 29412251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).